NP-MRD: Showing NP-Card for pedinophyllol C (NP0043632)

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Record Information

Version

1.0

Created at

2021-06-21 00:59:03 UTC

Updated at

2021-06-30 00:19:25 UTC

NP-MRD ID

NP0043632

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pedinophyllol C

Provided By

JEOL Database JEOL Logo

Description

(4R,4aS,4bR,7R,10aR)-7-ethenyl-4,4b-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. pedinophyllol C is found in Pedinophyllum interruptum. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on (4R,4aS,4bR,7R,10aR)-7-ethenyl-4,4b-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 26389426).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102593D          

 53 55  0  0  0  0            999 V2000
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    0.1916   -4.2563    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -3.2727    2.1904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4248   -4.0222    3.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9520   -1.0559   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102593D          

 53 55  0  0  0  0            999 V2000
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   -2.1342    1.0047   -3.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    2.5173   -4.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    3.7416   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    3.8300   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.8840   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    3.1477   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    0.9234    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    2.8503    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -1.4758   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -0.1738   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -1.1016   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    1.2421    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.3353    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -1.6184    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -2.5029    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -1.5879    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 20 22  1  0  0  0  0
  6  5  2  0  0  0  0
  5  3  1  0  0  0  0
  3 23  1  0  0  0  0
 23 22  1  0  0  0  0
 14 11  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 10 33  1  1  0  0  0
 10  9  1  0  0  0  0
 11 12  1  6  0  0  0
  9  7  1  0  0  0  0
 20 21  1  1  0  0  0
  7  6  1  0  0  0  0
  3  4  1  0  0  0  0
 20  6  1  0  0  0  0
  3  2  1  6  0  0  0
 11 10  1  0  0  0  0
  2  1  2  3  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 18 10  1  0  0  0  0
 11 13  1  0  0  0  0
  7  8  2  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 44  1  1  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  5 30  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 17 45  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 21 49  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  2 26  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C(=O)C3=C([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(O[H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-6-18(4)9-10-20(23)13(12-18)14(21)11-15-17(2,3)8-7-16(22)19(15,20)5/h6,12,15-16,22-23H,1,7-11H2,2-5H3/t15-,16-,18+,19+,20+/m1/s1

> <INCHI_KEY>
LWVQKRHLUPJCPA-CJGGRQNCSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.36499454058044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,4aS,4bR,7R,10aR)-7-ethenyl-4,4b-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.9740052466666675

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.73290145948846

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.501720522151256

> <JCHEM_PKA_STRONGEST_BASIC>
-2.972853890579752

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
92.20039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,4aS,4bR,7R,10aR)-7-ethenyl-4,4b-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.1726   -4.6369    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -4.2563    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -3.2727    2.1904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4248   -4.0222    3.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -2.7192    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -1.4669    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -1.0559   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356   -1.6387   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    0.0032   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538    1.0468   -0.8024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5062    2.1801   -1.8900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7945    3.0479   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.6756   -3.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    3.1247   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    2.3953   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    1.4146   -0.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4451    2.1626    1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    0.3409   -0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2379   -0.6524   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -0.4574    1.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2673    0.4386    1.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -1.1058    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -2.1144    2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -5.3556   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -4.2620   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -4.6997    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -4.8847    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -4.3955    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -3.3697    3.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -3.3908    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    0.5053   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -0.5260   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    1.5838    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    2.4882   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    3.9210   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349    3.4209   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    1.1647   -3.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    1.0047   -3.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    2.5173   -4.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    3.7416   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    3.8300   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.8840   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    3.1477   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    0.9234    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    2.8503    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -1.4758   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -0.1738   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -1.1016   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    1.2421    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.3353    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -1.6184    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -2.5029    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -1.5879    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 15 16  1  0
 20 22  1  0
  6  5  2  0
  5  3  1  0
  3 23  1  0
 23 22  1  0
 14 11  1  0
 16 17  1  0
 18 20  1  0
 10 33  1  1
 10  9  1  0
 11 12  1  6
  9  7  1  0
 20 21  1  1
  7  6  1  0
  3  4  1  0
 20  6  1  0
  3  2  1  6
 11 10  1  0
  2  1  2  3
 18 16  1  0
 18 19  1  6
 18 10  1  0
 11 13  1  0
  7  8  2  0
 15 42  1  0
 15 43  1  0
 14 40  1  0
 14 41  1  0
 16 44  1  1
  9 31  1  0
  9 32  1  0
  5 30  1  0
 23 52  1  0
 23 53  1  0
 22 50  1  0
 22 51  1  0
 17 45  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 21 49  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.173  -4.637   0.195  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.192  -4.256   1.481  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.737  -3.273   2.190  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.425  -4.022   3.348  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.804  -2.719   1.268  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.797  -1.467   0.770  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.952  -1.056  -0.084  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.036  -1.639  -0.010  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.732   0.003  -1.147  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.654   1.047  -0.802  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.506   2.180  -1.890  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.795   3.048  -1.902  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.325   1.676  -3.336  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.338   3.125  -1.522  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.959   2.395  -1.188  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.770   1.415  -0.030  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.445   2.163   1.148  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.328   0.341  -0.308  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.238  -0.652  -1.363  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.704  -0.457   1.020  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.267   0.439   1.995  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.525  -1.106   1.711  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.102  -2.114   2.787  0.00  0.00           C+0
HETATM   24  H   UNK     0       0.897  -5.356  -0.177  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.556  -4.262  -0.517  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.961  -4.700   2.114  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.998  -4.885   2.986  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.692  -4.396   4.073  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.120  -3.370   3.889  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.627  -3.391   1.021  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.695   0.505  -1.286  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.498  -0.526  -2.076  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.043   1.584   0.076  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.660   2.488  -2.270  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.675   3.921  -2.555  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.035   3.421  -0.900  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.378   1.165  -3.501  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.134   1.005  -3.641  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.338   2.517  -4.040  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.623   3.742  -0.659  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.147   3.830  -2.341  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.350   1.884  -2.073  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.707   3.148  -0.909  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.730   0.923   0.171  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.129   2.850   1.258  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.447  -1.476  -1.583  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.476  -0.174  -2.310  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.178  -1.102  -1.027  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.703   1.242   1.987  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.133  -0.335   2.200  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.174  -1.618   0.996  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.998  -2.503   3.289  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.473  -1.588   3.561  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    3    1   26                                                  
CONECT    3    5   23    4    2                                             
CONECT    4    3   27   28   29                                             
CONECT    5    6    3   30                                                  
CONECT    6    5    7   20                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10    7   31   32                                             
CONECT   10   33    9   11   18                                             
CONECT   11   14   12   10   13                                             
CONECT   12   11   34   35   36                                             
CONECT   13   11   37   38   39                                             
CONECT   14   15   11   40   41                                             
CONECT   15   14   16   42   43                                             
CONECT   16   15   17   18   44                                             
CONECT   17   16   45                                                       
CONECT   18   20   16   19   10                                             
CONECT   19   18   46   47   48                                             
CONECT   20   22   18   21    6                                             
CONECT   21   20   49                                                       
CONECT   22   20   23   50   51                                             
CONECT   23    3   22   52   53                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
    0.1726   -4.6369    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -4.2563    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -3.2727    2.1904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4248   -4.0222    3.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -2.7192    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -1.4669    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -1.0559   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356   -1.6387   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    0.0032   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538    1.0468   -0.8024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5062    2.1801   -1.8900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7945    3.0479   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.6756   -3.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    3.1247   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    2.3953   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    1.4146   -0.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4451    2.1626    1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    0.3409   -0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2379   -0.6524   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -0.4574    1.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2673    0.4386    1.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -1.1058    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -2.1144    2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -5.3556   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -4.2620   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -4.6997    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -4.8847    2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -4.3955    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -3.3697    3.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -3.3908    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    0.5053   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -0.5260   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    1.5838    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    2.4882   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    3.9210   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349    3.4209   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    1.1647   -3.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    1.0047   -3.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    2.5173   -4.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    3.7416   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    3.8300   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.8840   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    3.1477   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    0.9234    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    2.8503    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -1.4758   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -0.1738   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -1.1016   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    1.2421    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.3353    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -1.6184    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -2.5029    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -1.5879    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 15 16  1  0
 20 22  1  0
  6  5  2  0
  5  3  1  0
  3 23  1  0
 23 22  1  0
 14 11  1  0
 16 17  1  0
 18 20  1  0
 10 33  1  1
 10  9  1  0
 11 12  1  6
  9  7  1  0
 20 21  1  1
  7  6  1  0
  3  4  1  0
 20  6  1  0
  3  2  1  6
 11 10  1  0
  2  1  2  3
 18 16  1  0
 18 19  1  6
 18 10  1  0
 11 13  1  0
  7  8  2  0
 15 42  1  0
 15 43  1  0
 14 40  1  0
 14 41  1  0
 16 44  1  1
  9 31  1  0
  9 32  1  0
  5 30  1  0
 23 52  1  0
 23 53  1  0
 22 50  1  0
 22 51  1  0
 17 45  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 21 49  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Mass

318.4570 Da

Monoisotopic Mass

318.21949 Da

IUPAC Name

(4R,4aS,4bR,7R,10aR)-7-ethenyl-4,4b-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one

Traditional Name

(4R,4aS,4bR,7R,10aR)-7-ethenyl-4,4b-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C(=O)C3=C([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(O[H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C20H30O3/c1-6-18(4)9-10-20(23)13(12-18)14(21)11-15-17(2,3)8-7-16(22)19(15,20)5/h6,12,15-16,22-23H,1,7-11H2,2-5H3/t15-,16-,18+,19+,20+/m1/s1

InChI Key

LWVQKRHLUPJCPA-CJGGRQNCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pedinophyllum interruptum	JEOL database	Liu, N., et al, J. Nat. Prod. 76, 1647 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.92	ALOGPS
logP	2.97	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.2 m³·mol⁻¹	ChemAxon
Polarizability	36.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29784944

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

148427709

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]
Authors unspecified: Childhood Central Nervous System Atypical Teratoid/Rhabdoid Tumor Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389426 ]
Liu, N., et al. (2013). Liu, N., et al, J. Nat. Prod. 76, 1647 (2013). J. Nat. Prod..

Showing NP-Card for pedinophyllol C (NP0043632)

MOL for NP0043632 (pedinophyllol C)

3D MOL for NP0043632 (pedinophyllol C)

3D SDF for NP0043632 (pedinophyllol C)

3D-SDF for NP0043632 (pedinophyllol C)

PDB for NP0043632 (pedinophyllol C)

3D PDB for NP0043632 (pedinophyllol C)

SMILES for NP0043632 (pedinophyllol C)

INCHI for NP0043632 (pedinophyllol C)

Structure for NP0043632 (pedinophyllol C)

3D Structure for NP0043632 (pedinophyllol C)